GENERAL INFO

Title: CO_pcm_f_m6_pc2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286227
Program: Gaussian 16 EM64L-G16RevB.01
Author: Cooksy, Andrew
Formula: CO
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -113.304155050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0969 0.0969

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.0465 -10.0465 -12.3761 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -113.304155050 Eh
Zero-point correction 0.005089 Eh
Thermal correction to Energy 0.007449 Eh
Thermal correction to Enthalpy 0.008394 Eh
Thermal correction to Gibbs Free Energy -0.014024 Eh
Sum of electronic and zero-point Energies -113.299066 Eh
Sum of electronic and thermal Energies -113.296706 Eh
Sum of electronic and thermal Enthalpies -113.295761 Eh
Sum of electronic and thermal Free Energies -113.318179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0969 0.0969

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.0465 -10.0465 -12.3761 0.0000 0.0000 0.0000

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